Decomposition of a 1,3,5-Triamino-2,4,6-trinitrobenzene Crystal at Decomposition Temperature Coupled with Different Pressures: An ab Initio Molecular Dynamics Study

Wu, Qiong; Chen, Hao; Xiong, Guolin; Zhu, Weihua; Xiao, Heming

doi:10.1021/acs.jpcc.5b05041

Cited by 54 publications

(31 citation statements)

References 24 publications

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“…Recently, AIMD has been successfully applied to study the thermal decomposition of explosives. [7][8][9][10][11] For example, Isayev et al 8 performed a series of ab initio molecular dynamics simulations to improve the atomistic understanding of the thermal decomposition of gaseous and solid CL-20 at high temperatures. Wu et al 9 performed ab initio molecular dynamics simulations to investigate the thermal decomposition of 3,6-di(azido)-1,2,4,5-tetrazine (DiAT) at 3000 K. Ye et al 10 unraveled the initial decomposition reactions of bicyclic-HMX via ab initio molecular dynamics simulations.…”

Section: Introductionmentioning

confidence: 99%

Thermal decomposition of isolated and crystal 4,10-dinitro-2,6,8,12-tetraoxa-4,10-diazaisowurtzitane according to ab initio molecular dynamics simulations

Dong

Zhu

2017

RSC Adv.

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Section: Introductionmentioning

confidence: 99%

Thermal decomposition of isolated and crystal 4,10-dinitro-2,6,8,12-tetraoxa-4,10-diazaisowurtzitane according to ab initio molecular dynamics simulations

Dong

Zhu

2017

RSC Adv.

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“…An LC-MS analysis of the photolyzed samples, extracted with DMSO, showed a major degradation product (C1) with a (M – H) − at m / z 239.0316 Da matching an empirical formula of C 6 H 4 N 6 O 5 . Compound C1 was tentatively identified as the mono-benzofurazan derivative of TATB ( Figure 1 , bottom, and Table 1 ), similar to the compound detected using thermal decomposition under pressure [ 11 ] or gamma irradiation [ 9 ].…”

Section: Resultsmentioning

confidence: 80%

Photolysis of the Insensitive Explosive 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB)

2021

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The explosive 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) is of particular interest due to its extreme insensitivity to impact, shock and heat, while providing a good detonation velocity. To determine its fate under environmental conditions, TATB powder was irradiated with simulated sunlight and, in water, under UV light at 254 nm. The hydrolysis of particles submerged in neutral and alkaline solutions was also examined. We found that, by changing experimental conditions (e.g., light source, and mass and physical state of TATB), the intermediates and final products were slightly different. Mono-benzofurazan was the major transformation product in both irradiation systems. Two minor transformation products, the aci-nitro form of TATB and 3,5-diamino-2,4,6-trinitrophenol, were detected under solar light, while 1,3,5-triamino-2-nitroso-4,6-dinitrobenzene, 1,3,5-triamino-2,4-dinitrobenzene and mono-benzofuroxan were produced under UV light. The product identified as 3,5-diamino-2,4,6-trinitrophenol was identical to the one formed in the dark under alkaline conditions (pH 13) and in water incubated at either 50 °C or aged at ambient conditions. Interestingly, when only a few milligrams of TATB were irradiated with simulated sunlight, the aci-isomer and mono-benzofurazan derivative were detected; however, the hydrolysis product 3,5-diamino-2,4,6-trinitrophenol formed only much later in the absence of light. This suggests that the water released from TATB to form mono-benzofurazan was trapped in the interstitial space between the TATB layers and slowly hydrolyzed the relatively stable aci-nitro intermediate to 3,5-diamino-2,4,6-trinitrophenol. This environmentally relevant discovery provides data on the fate of TATB in surface environments exposed to sunlight, which can transform the insoluble substrate into more soluble and corrosive derivatives, such as 3,5-diamino-2,4,6-trinitrophenol, and that some hydrolytic transformation can continue even without light.

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“…Ab initio molecular dynamics (AIMD) simulations have been used successfully to investigate the initiation mechanisms and chemical decomposition processes of the explosives during high temperatures. Recently, Wu et al .…”

Section: Introductionmentioning

confidence: 99%

Structural and Vibrational Properties of Crystalline β‐Octahydro‐1,3,5,7‐tetranitro‐1,3,5,7‐tetrazocine at High Temperatures: Ab Initio Molecular Dynamics Studies

Dong

Zhu

2019

ChemistrySelect

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We investigated the temperature influence on the structural and vibrational properties of β-HMX (β-octahydro-1,3,5,7tetranitro-1,3,5,7-tetrazocine) by using a combination of ab initio molecular dynamics and density function theory. The results indicate that the lattice constants and unit-cell volume of HMX do not present obvious temperature effects. Most of the vibrational modes display similar hardening trend under the temperatures, suggesting that the crystal transformation of HMX under heat is through this displacement. The dependence of Infra-red spectra on the temperature presents red-shifted and a little decrease in the intensity of lattice vibration. This may suggest that there is a new bond formed or an old bond broken in the system if the temperature is higher than 873 K. The intensity of ratting mode caused by volumetric contraction and Raman are obviously much larger than that of the crystalline HMX at 0 K and the lattice vibrations are blueshifted. It demonstrates that the lattice vibrations are much more drastic. It is found that the deformation vibrations of cycle and nitro group are milder at relatively higher temperatures. This suggests that the cycle space becomes small enough to influence the HMX vibrations.[a] Dr.

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Decomposition of a 1,3,5-Triamino-2,4,6-trinitrobenzene Crystal at Decomposition Temperature Coupled with Different Pressures: An ab Initio Molecular Dynamics Study

Cited by 54 publications

References 24 publications

Thermal decomposition of isolated and crystal 4,10-dinitro-2,6,8,12-tetraoxa-4,10-diazaisowurtzitane according to ab initio molecular dynamics simulations

Thermal decomposition of isolated and crystal 4,10-dinitro-2,6,8,12-tetraoxa-4,10-diazaisowurtzitane according to ab initio molecular dynamics simulations

Photolysis of the Insensitive Explosive 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB)

Structural and Vibrational Properties of Crystalline β‐Octahydro‐1,3,5,7‐tetranitro‐1,3,5,7‐tetrazocine at High Temperatures: Ab Initio Molecular Dynamics Studies

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